CID 89247177

C19H15BN2O3 — CID 89247177

IUPAC—
SMILES[B]c1cc([N+](=O)[O-])ccc1/N=C/c1c(OCC)ccc2ccccc12
InChIInChI=1S/C19H15BN2O3/c1-2-25-19-10-7-13-5-3-4-6-15(13)16(19)12-21-18-9-8-14(22(23)24)11-17(18)20/h3-12H,2H2,1H3/b21-12+
InChIKeyJTULDTDEUVFSEM-CIAFOILYSA-N
MW330.15 g/mol
LogP3.69
Rot. Bonds5

About CID 89247177

CID 89247177 (PubChem CID 89247177) has the molecular formula C19H15BN2O3 and a molecular weight of 330.15 g/mol.

Molecular Properties

Compound NameCID 89247177
PubChem CID89247177
Molecular FormulaC19H15BN2O3
Molecular Weight330.15 g/mol
Exact Mass330.12
IUPAC Name—
SMILES[B]c1cc([N+](=O)[O-])ccc1/N=C/c1c(OCC)ccc2ccccc12
InChIInChI=1S/C19H15BN2O3/c1-2-25-19-10-7-13-5-3-4-6-15(13)16(19)12-21-18-9-8-14(22(23)24)11-17(18)20/h3-12H,2H2,1H3/b21-12+
InChIKeyJTULDTDEUVFSEM-CIAFOILYSA-N
XLogP3.69
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-1-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methanimine
CID 126217476
N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline
CID 126014539
2-[(4-nitrophenyl)methoxy]naphthalene-1-carbaldehyde
CID 882524
1-anthracen-9-yl-N-(2-methyl-5-nitrophenyl)methanimine
CID 932242
2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 23735286
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 3940132
2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
CID 932237
CID 88555153
CID 88555153
N-(3-chloro-4-methylphenyl)-1-[2-(2,4-dinitrophenoxy)naphthalen-1-yl]methanimine
CID 126225989
2,3,4,5,6-pentafluoro-N-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]aniline
CID 5182434
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-nitroaniline
CID 110842100
1-(2-ethoxynaphthalen-1-yl)-N-(4-ethylphenyl)methanimine
CID 3549672

Frequently Asked Questions

What is the IUPAC name of CID 89247177?
The IUPAC name of CID 89247177 (CID 89247177) is not available.
What is the SMILES notation for CID 89247177?
The canonical SMILES for CID 89247177 is [B]c1cc([N+](=O)[O-])ccc1/N=C/c1c(OCC)ccc2ccccc12.
What is the InChIKey of CID 89247177?
The InChIKey is JTULDTDEUVFSEM-CIAFOILYSA-N. The full InChI is InChI=1S/C19H15BN2O3/c1-2-25-19-10-7-13-5-3-4-6-15(13)16(19)12-21-18-9-8-14(22(23)24)11-17(18)20/h3-12H,2H2,1H3/b21-12+.
What are the key properties of CID 89247177?
CID 89247177 has a molecular weight of 330.15 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89247177 is sourced from PubChem (CID 89247177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).